PC-Compounds ::= {
{
id {
id cid 70680583
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
element {
mg,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 8,
value -1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
30,
31,
31,
31,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
42,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55
},
aid2 {
8,
9,
10,
11,
32,
40,
46,
40,
43,
44,
47,
44,
12,
14,
18,
19,
16,
22,
23,
24,
13,
17,
15,
31,
56,
15,
28,
36,
57,
17,
25,
26,
20,
27,
21,
30,
21,
35,
58,
37,
59,
27,
29,
28,
33,
30,
34,
29,
32,
32,
40,
60,
61,
62,
38,
63,
39,
64,
65,
34,
41,
43,
42,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
44,
77,
78,
79,
80,
81,
82,
83,
84,
45,
85,
86,
87,
88,
89,
90,
48,
91,
92,
49,
93,
50,
51,
52,
94,
95,
96,
97,
98,
53,
99,
100,
54,
101,
102,
55,
103,
104,
105,
106,
107
},
order {
ionic,
ionic,
ionic,
ionic,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 12,
top 31,
bottom 15,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 14,
bottom 36,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 21,
bottom 35,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 20,
bottom 37,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 17,
top 40,
bottom 32,
below 60,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 8,
lbottom 13,
right 17,
rtop 16,
rbottom 26,
parity same,
type planar
},
planar {
left 14,
ltop 8,
lbottom 15,
right 28,
rtop 23,
rbottom 62,
parity same,
type planar
},
planar {
left 18,
ltop 9,
lbottom 20,
right 27,
rtop 22,
rbottom 61,
parity same,
type planar
},
planar {
left 19,
ltop 9,
lbottom 21,
right 30,
rtop 24,
rbottom 63,
parity same,
type planar
},
planar {
left 48,
ltop 47,
lbottom 93,
right 49,
rtop 50,
rbottom 51,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
{ 65691, 10, -4 },
{ 79191, 10, -4 },
{ 101985, 10, -4 },
{ 104041, 10, -4 },
{ 45016, 10, -4 },
{ 129136, 10, -4 },
{ 120475, 10, -4 },
{ 80035, 10, -4 },
{ 51763, 10, -4 },
{ 65908, 10, -4 },
{ 65594, 10, -4 },
{ 8569, 10, -3 },
{ 94495, 10, -4 },
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{ 73453, 10, -4 },
{ 82872, 10, -4 },
{ 46424, 10, -4 },
{ 46424, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 58362, 10, -4 },
{ 73453, 10, -4 },
{ 58049, 10, -4 },
{ 70618, 10, -4 },
{ 88119, 10, -4 },
{ 49259, 10, -4 },
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{ 103155, 10, -4 },
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{ 70303, 10, -4 },
{ 60883, 10, -4 },
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{ 29362, 10, -4 },
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{ 76059, 10, -4 },
{ 2, 10, 0 },
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{ 160677, 10, -4 },
{ 169882, 10, -4 },
{ 165897, 10, -4 },
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{ 178542, 10, -4 },
{ 174557, 10, -4 },
{ 166236, 10, -4 },
{ 172436, 10, -4 },
{ 178636, 10, -4 }
},
y {
{ 2094, 10, -4 },
{ -41076, 10, -4 },
{ -32373, 10, -4 },
{ -15175, 10, -4 },
{ 37017, 10, -4 },
{ -2283, 10, -4 },
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{ -10771, 10, -4 },
{ 14996, 10, -4 },
{ -4802, 10, -4 },
{ -2283, 10, -4 },
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{ -16427, 10, -4 },
{ -13907, 10, -4 },
{ -5118, 10, -4 },
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{ -2596, 10, -4 },
{ 6821, 10, -4 },
{ -16742, 10, -4 },
{ 21281, 10, -4 },
{ 20966, 10, -4 },
{ -25531, 10, -4 },
{ -21994, 10, -4 },
{ -13907, 10, -4 },
{ 18446, 10, -4 },
{ -25531, 10, -4 },
{ 18446, 10, -4 },
{ -7283, 10, -4 },
{ -31101, 10, -4 },
{ 3007, 10, -3 },
{ 3007, 10, -3 },
{ -7597, 10, -4 },
{ 13191, 10, -4 },
{ 12876, 10, -4 },
{ -33615, 10, -4 },
{ -2283, 10, -4 },
{ -23181, 10, -4 },
{ 38247, 10, -4 },
{ -2597, 10, -4 },
{ 38123, 10, -4 },
{ -7283, 10, -4 },
{ 47284, 10, -4 },
{ -3356, 10, -3 },
{ -7283, 10, -4 },
{ -2283, 10, -4 },
{ -7284, 10, -4 },
{ -17284, 10, -4 },
{ -2284, 10, -4 },
{ -22284, 10, -4 },
{ -32284, 10, -4 },
{ -37284, 10, -4 },
{ -47284, 10, -4 },
{ -8436, 10, -4 },
{ 13223, 10, -4 },
{ -8747, 10, -4 },
{ 1291, 10, -3 },
{ -16731, 10, -4 },
{ -18111, 10, -4 },
{ 23037, 10, -4 },
{ 22866, 10, -4 },
{ -12032, 10, -4 },
{ -12032, 10, -4 },
{ -12346, 10, -4 },
{ -12346, 10, -4 },
{ 8257, 10, -4 },
{ 16946, 10, -4 },
{ 18125, 10, -4 },
{ 17811, 10, -4 },
{ 1663, 10, -3 },
{ 7942, 10, -4 },
{ -29966, 10, -4 },
{ -38627, 10, -4 },
{ -37264, 10, -4 },
{ 2467, 10, -4 },
{ 2467, 10, -4 },
{ 34678, 10, -4 },
{ 43317, 10, -4 },
{ 41816, 10, -4 },
{ 2773, 10, -4 },
{ 503, 10, -4 },
{ -7966, 10, -4 },
{ 44797, 10, -4 },
{ 52963, 10, -4 },
{ 4977, 10, -3 },
{ -39717, 10, -4 },
{ -34296, 10, -4 },
{ -27404, 10, -4 },
{ -12033, 10, -4 },
{ -12033, 10, -4 },
{ 3917, 10, -4 },
{ -16207, 10, -4 },
{ -2311, 10, -3 },
{ -7653, 10, -4 },
{ 816, 10, -4 },
{ 3086, 10, -4 },
{ -2336, 10, -3 },
{ -16458, 10, -4 },
{ -31207, 10, -4 },
{ -3811, 10, -3 },
{ -38361, 10, -4 },
{ -31458, 10, -4 },
{ -47284, 10, -4 },
{ -53484, 10, -4 },
{ -47284, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
10,
10,
11,
11,
13,
15,
16,
20,
21,
22,
23,
24,
25,
26,
33
},
aid2 {
16,
22,
23,
24,
31,
36,
25,
35,
37,
29,
33,
34,
29,
40,
34
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 166, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FB8000000200000000000000000000001E2C58B102040
8100000016004081E000001E00000000000D0CA19E02028892081400A803A4F24C008280202502
200098213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000
000001200001000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl
-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxo-propyl]-4-oxo-7,23,24,25-tetrazanidahex
acyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene
-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-
ethyl-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-4-o
xo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5
,8(26),9,13,15,17,19-octaene-3-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21
S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18
.2.1.15,8.110,13.115,18.02,6]hexac
osa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl
-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexa
cyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-
3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-ethanoyl-11-ethyl-12,17,21,26-tetrameth
yl-22-[3-[(Z)-3-methyloct-2-enoxy]-3-oxidanylidene-propyl]-4-oxidanylidene-7,2
3,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26)
,9,13,15,17,19-octaene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-
ethyl-4-keto-22-[3-keto-3-[(Z)-3-methyloct-2-enoxy]propyl]-12,17,21,26-tetrame
thyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1
,5,8(26),9,13,15,17,19-octaene-3-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H54N4O6.Mg/c1-10-12-13-14-22(3)17-18-54-36(50)
16-15-29-24(5)31-19-32-25(6)37(27(8)49)35(46-32)21-30-23(4)28(11-2)34(45-30)20
-33-26(7)38-42(48-33)39(41(29)47-31)40(43(38)51)44(52)53-9;/h17,19-21,23-24,28
-29,40H,10-16,18H2,1-9H3,(H2-2,45,46,47,48,49,51);/q-2;+2/p-2/b22-17-,31-19-,3
4-20-;/t23-,24+,28-,29+,40-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQXWSGDBNGCICU-RDBBJEPRSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "756.3737271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H52MgN4O6-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "757.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC(=CCOC(=O)CCC1C(C2=CC3=C(C(=C([N-]3)C=C4C(C(C(=CC5=C
(C6=C([N-]5)C(=C1[N-]2)C(C6=O)C(=O)OC)C)[N-]4)CC)C)C(=O)C)C)C)C.[Mg+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC/C(=C\COC(=O)CC[C@H]\1[C@@H](/C/2=C/C3=C(C(=C([N-]3)/
C=C\4/[C@@H]([C@H](/C(=C/C5=C(C6=C([N-]5)/C(=C1\[N-]2)/[C@H](C6=O)C(=O)OC)C)/[
N-]4)CC)C)C(=O)C)C)C)/C.[Mg+2]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 907, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "756.3737271"
}
},
count {
heavy-atom 55,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}